#------------------------------------------------------------------------------ #$Date: 2023-04-05 14:21:18 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282406 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022724.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022724 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.2833 _cell_length_b 13.1643 _cell_length_c 14.2478 _exptl_crystal_F_000 1022.89 _reflns_d_resolution_high 0.8104 _cod_data_source_file dj2064Isup2.hkl _cod_data_source_block I _shelx_title ' 5 : space group P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 9847.58 9671.13 178.69 o 4 0 0 4590.41 4892.51 86.87 o 6 0 0 7702.80 7779.42 148.89 o 8 0 0 4029.31 4100.10 98.68 o 10 0 0 827.56 825.41 24.82 o 12 0 0 2480.57 2404.22 67.15 o 14 0 0 567.18 610.60 23.40 o 1 1 0 322.26 301.72 3.75 o 2 1 0 6844.36 7094.02 80.72 o 3 1 0 26751.86 25627.34 284.29 o 4 1 0 20914.70 20342.07 217.79 o 5 1 0 9286.79 9715.06 110.32 o 6 1 0 20.79 23.88 2.72 o 7 1 0 32.63 42.48 2.47 o 8 1 0 18.67 38.75 4.26 o 9 1 0 35.91 43.03 4.36 o 10 1 0 4.75 12.71 2.58 o 11 1 0 34.30 40.29 4.10 o 12 1 0 47.27 53.28 5.12 o 13 1 0 117.54 120.13 5.95 o 14 1 0 266.62 298.03 14.49 o 0 2 0 4578.88 4655.92 61.05 o 1 2 0 9292.69 8640.56 83.36 o 2 2 0 3210.38 3363.95 37.47 o 3 2 0 558.50 552.55 8.08 o 4 2 0 316.97 402.75 6.12 o 5 2 0 346.17 295.67 5.89 o 6 2 0 2473.87 2490.16 33.64 o 7 2 0 385.24 397.71 8.19 o 8 2 0 400.97 441.44 11.83 o 9 2 0 37.40 47.14 4.44 o 10 2 0 108.09 117.40 5.11 o 11 2 0 315.36 310.28 9.52 o 12 2 0 43.98 58.33 4.85 o 13 2 0 8.85 10.03 2.21 o 14 2 0 21.51 27.30 5.57 o 1 3 0 4148.21 4367.69 45.83 o 2 3 0 8487.46 8589.44 87.93 o 3 3 0 3017.90 3111.39 35.57 o 4 3 0 683.36 749.65 10.20 o 5 3 0 2013.86 2058.18 27.54 o 6 3 0 165.41 270.87 6.20 o 7 3 0 4259.67 4011.27 66.64 o 8 3 0 559.22 637.76 13.00 o 9 3 0 2031.72 1983.49 34.20 o 10 3 0 1127.56 1050.32 19.09 o 11 3 0 4.33 5.16 2.56 o 12 3 0 342.52 346.88 12.06 o 13 3 0 129.31 136.63 8.59 o 14 3 0 4.91 9.47 3.90 o 0 4 0 8475.72 8912.18 129.82 o 1 4 0 793.04 907.36 10.96 o 2 4 0 2458.98 2685.22 30.26 o 3 4 0 1055.99 1130.03 13.12 o 4 4 0 91.50 126.17 3.28 o 5 4 0 6682.74 7137.25 87.77 o 6 4 0 4378.85 4396.43 50.86 o 7 4 0 1.41 17.12 2.97 o 8 4 0 1625.60 1591.57 26.29 o 9 4 0 1351.65 1402.90 24.02 o 10 4 0 191.71 181.50 7.14 o 11 4 0 1468.28 1380.20 30.12 o 12 4 0 138.83 136.67 9.58 o 13 4 0 769.16 769.95 36.22 o 14 4 0 247.59 220.64 13.37 o 1 5 0 385.27 422.74 6.42 o 2 5 0 6430.19 6651.60 81.69 o 3 5 0 1506.02 1487.78 20.75 o 4 5 0 10226.45 10114.17 111.56 o 5 5 0 6175.98 6430.17 77.97 o 6 5 0 1889.01 1839.65 24.53 o 7 5 0 1273.72 1293.39 19.50 o 8 5 0 92.41 83.97 4.83 o 9 5 0 3.37 10.93 2.48 o 10 5 0 117.81 111.34 7.03 o 11 5 0 2222.83 2229.70 44.29 o 12 5 0 59.10 53.61 7.21 o 13 5 0 890.84 923.12 41.23 o 14 5 0 641.00 543.74 24.52 o 0 6 0 13126.99 13062.74 204.88 o 1 6 0 4958.20 5165.70 57.65 o 2 6 0 1974.11 1844.93 20.95 o 3 6 0 2698.23 2538.30 29.21 o 4 6 0 178.09 173.14 3.99 o 5 6 0 1942.12 1943.59 26.71 o 6 6 0 47.89 88.23 4.59 o 7 6 0 2573.24 2547.83 39.05 o 8 6 0 20.88 27.53 3.01 o 9 6 0 4575.91 4614.82 78.57 o 10 6 0 257.99 263.01 12.37 o 11 6 0 847.02 858.66 22.27 o 12 6 0 629.07 688.41 28.69 o 13 6 0 79.48 69.65 8.36 o 14 6 0 29.05 29.53 5.57 o 1 7 0 273.37 282.80 4.81 o 2 7 0 326.38 306.62 5.74 o 3 7 0 339.65 312.99 5.85 o 4 7 0 6.35 17.60 1.86 o 5 7 0 3191.56 3249.53 39.60 o 6 7 0 2167.42 2142.20 28.96 o 7 7 0 1238.12 1238.98 19.08 o 8 7 0 2096.66 1955.85 27.86 o 9 7 0 506.41 473.73 13.44 o 10 7 0 129.19 150.72 11.35 o 11 7 0 649.72 591.27 19.73 o 12 7 0 232.12 251.28 18.94 o 13 7 0 169.88 153.78 11.70 o 0 8 0 215.47 301.15 7.42 o 1 8 0 847.84 857.69 10.34 o 2 8 0 10.69 18.95 2.00 o 3 8 0 1485.06 1452.45 18.81 o 4 8 0 3573.66 3437.58 39.35 o 5 8 0 141.41 163.87 5.35 o 6 8 0 378.47 353.86 7.87 o 7 8 0 16.75 16.74 2.18 o 8 8 0 2835.65 2706.24 38.06 o 9 8 0 377.87 438.86 13.18 o 10 8 0 1309.89 1247.86 40.88 o 11 8 0 470.50 501.74 22.22 o 12 8 0 3.14 5.57 5.57 o 1 9 0 3.66 14.24 1.77 o 2 9 0 2898.21 2712.60 33.52 o 3 9 0 1820.17 1684.66 22.57 o 4 9 0 50.97 68.93 3.70 o 5 9 0 1181.30 1139.33 16.02 o 6 9 0 111.75 108.40 4.47 o 7 9 0 483.98 525.40 10.00 o 8 9 0 11.28 26.38 3.23 o 9 9 0 215.75 230.63 8.86 o 10 9 0 659.12 638.29 14.74 o 11 9 0 344.31 318.09 18.94 o 12 9 0 781.18 764.94 31.20 o 0 10 0 834.54 761.86 26.70 o 1 10 0 1624.64 1569.38 21.65 o 2 10 0 1355.78 1454.28 21.47 o 3 10 0 241.91 230.77 5.70 o 4 10 0 132.04 155.43 4.94 o 5 10 0 22.89 25.47 2.72 o 6 10 0 31.21 35.84 3.26 o 7 10 0 326.78 340.00 8.95 o 8 10 0 207.87 226.12 7.74 o 9 10 0 1564.94 1613.39 32.87 o 10 10 0 465.30 466.28 15.07 o 11 10 0 120.94 115.33 9.47 o 1 11 0 15.92 26.10 3.17 o 2 11 0 178.89 169.59 6.38 o 3 11 0 72.00 75.59 4.00 o 4 11 0 430.21 431.69 8.40 o 5 11 0 3206.36 3141.43 38.09 o 6 11 0 998.04 964.72 15.77 o 7 11 0 2143.19 2035.63 33.03 o 8 11 0 471.09 472.45 10.49 o 9 11 0 30.25 29.40 4.73 o 10 11 0 90.72 109.55 7.36 o 11 11 0 818.81 779.42 28.42 o 0 12 0 52.64 61.95 10.22 o 1 12 0 491.32 479.30 12.02 o 2 12 0 137.03 161.17 5.91 o 3 12 0 1428.75 1331.54 21.19 o 4 12 0 369.23 328.12 9.28 o 5 12 0 1489.85 1480.66 23.01 o 6 12 0 135.07 149.00 5.83 o 7 12 0 16.37 14.81 2.75 o 8 12 0 177.21 185.11 8.76 o 9 12 0 827.77 848.23 37.30 o 1 13 0 710.84 724.38 18.18 o 2 13 0 100.23 91.48 6.13 o 3 13 0 1788.93 1755.59 31.30 o 4 13 0 1.29 6.81 2.35 o 5 13 0 414.50 437.84 12.05 o 6 13 0 568.41 558.73 17.74 o 7 13 0 30.25 53.49 12.26 o 8 13 0 344.32 321.99 21.17 o 0 14 0 692.22 711.93 22.46 o 1 14 0 4032.91 4125.10 67.88 o 2 14 0 82.26 106.42 11.70 o 3 14 0 610.51 635.58 20.86 o 4 14 0 27.07 40.75 5.39 o 5 14 0 426.80 407.23 15.92 o 6 14 0 264.92 275.80 20.06 o 7 14 0 273.98 273.57 18.39 o 1 15 0 273.64 302.85 15.92 o 2 15 0 1220.32 1276.55 30.22 o 3 15 0 749.51 660.19 32.32 o 4 15 0 1229.06 1244.05 50.15 o 0 16 0 531.02 500.84 21.73 o 1 16 0 28.14 41.80 4.42 o 2 16 0 0.40 3.90 4.46 o 1 0 1 1211.17 1273.67 13.05 o 2 0 1 8565.40 8413.41 115.76 o 3 0 1 5764.70 5960.46 76.15 o 4 0 1 1125.76 1232.41 16.75 o 5 0 1 80.58 108.90 3.49 o 6 0 1 3946.09 4198.55 54.43 o 7 0 1 7.69 14.25 1.98 o 8 0 1 1876.19 1826.09 31.75 o 9 0 1 87.27 81.92 5.66 o 10 0 1 578.36 561.56 13.52 o 11 0 1 819.20 788.04 17.08 o 12 0 1 460.43 444.19 13.31 o 13 0 1 101.56 101.28 5.41 o 14 0 1 51.36 62.96 6.13 o -14 1 1 628.74 642.92 27.30 o -13 1 1 143.82 146.79 6.35 o -12 1 1 86.41 97.12 6.08 o -11 1 1 893.08 852.43 18.10 o -10 1 1 700.14 689.02 14.57 o -9 1 1 2363.77 2358.09 45.33 o -8 1 1 2166.16 2186.63 40.33 o -7 1 1 292.29 241.23 6.82 o -6 1 1 4882.21 5096.51 76.75 o -5 1 1 971.84 1027.45 14.46 o -4 1 1 6112.36 5990.61 66.89 o -3 1 1 5978.67 6141.98 62.25 o -2 1 1 6044.10 5918.72 68.74 o -1 1 1 6632.10 6531.69 66.87 o 0 1 1 5822.70 5815.11 50.00 o 1 1 1 6682.57 6509.54 67.56 o 2 1 1 5987.23 5835.07 70.61 o 3 1 1 5864.99 6026.11 77.38 o 4 1 1 6801.50 6691.74 75.87 o 5 1 1 1105.51 1159.72 14.56 o 6 1 1 5080.14 5206.89 70.06 o 7 1 1 347.99 311.06 7.44 o 8 1 1 2122.98 2139.49 36.66 o 9 1 1 2486.35 2507.03 45.43 o 10 1 1 813.30 792.10 17.66 o 11 1 1 943.67 885.34 18.40 o 12 1 1 114.12 132.42 7.21 o 13 1 1 134.58 135.08 6.40 o 14 1 1 665.48 637.43 24.79 o -14 2 1 421.02 432.86 21.73 o -13 2 1 1757.57 1682.64 81.07 o -12 2 1 130.84 135.68 6.48 o -11 2 1 2307.50 2154.59 36.36 o -10 2 1 2339.31 2278.23 35.95 o -9 2 1 741.64 740.41 18.12 o -8 2 1 2833.64 2911.77 51.63 o -7 2 1 2994.11 2957.49 48.29 o -6 2 1 758.92 762.34 12.06 o -5 2 1 7025.95 6885.13 91.78 o -4 2 1 5359.78 5609.79 57.89 o -3 2 1 1756.23 1760.67 20.55 o -2 2 1 23036.50 22796.81 233.19 o -1 2 1 10822.38 10848.64 98.35 o 0 2 1 7.97 19.70 0.83 o 1 2 1 10550.87 10517.65 103.85 o 2 2 1 21782.69 21630.13 243.25 o 3 2 1 1942.93 1954.81 22.90 o 4 2 1 4954.01 5208.28 58.27 o 5 2 1 7073.02 6907.81 85.80 o 6 2 1 705.07 713.07 11.28 o 7 2 1 3165.14 3054.53 50.19 o 8 2 1 2820.60 2822.93 50.15 o 9 2 1 776.47 762.67 18.18 o 10 2 1 2406.83 2312.24 35.93 o 11 2 1 2204.87 2094.00 55.53 o 12 2 1 101.28 110.39 6.70 o 13 2 1 1855.94 1825.62 46.48 o 14 2 1 451.49 469.64 20.06 o -14 3 1 33.99 30.64 6.13 o -13 3 1 760.65 736.98 21.87 o -12 3 1 333.39 303.28 13.44 o -11 3 1 585.78 544.35 14.83 o -10 3 1 1735.54 1672.48 29.60 o -9 3 1 5463.67 5299.12 88.33 o -8 3 1 488.76 501.23 13.11 o -7 3 1 1729.50 1684.44 25.42 o -6 3 1 1993.06 2095.03 28.61 o -5 3 1 2385.92 2455.81 32.97 o -4 3 1 392.93 412.72 6.26 o -3 3 1 7121.56 7433.95 75.07 o -2 3 1 413.16 433.03 5.81 o -1 3 1 1970.28 2044.81 21.08 o 0 3 1 1671.42 1893.87 18.26 o 1 3 1 2011.10 2065.90 19.74 o 2 3 1 486.06 504.68 5.94 o 3 3 1 6645.22 6954.13 80.97 o 4 3 1 355.09 378.28 6.48 o 5 3 1 2221.36 2305.64 31.38 o 6 3 1 1894.55 1980.48 25.66 o 7 3 1 1887.81 1871.22 30.59 o 8 3 1 469.47 487.78 13.51 o 9 3 1 5222.60 4931.60 85.10 o 10 3 1 1768.08 1658.68 27.28 o 11 3 1 574.24 534.62 14.30 o 12 3 1 264.03 271.79 9.87 o 13 3 1 765.81 742.14 18.86 o 14 3 1 44.70 42.90 6.13 o -14 4 1 263.73 251.84 15.04 o -13 4 1 1024.66 947.63 43.46 o -12 4 1 412.27 418.22 16.36 o -11 4 1 275.97 296.42 14.30 o -10 4 1 369.21 354.00 10.23 o -9 4 1 249.38 245.50 7.90 o -8 4 1 834.15 792.28 15.77 o -7 4 1 5391.68 5299.41 68.79 o -6 4 1 194.62 194.62 5.04 o -5 4 1 4312.19 4360.91 53.18 o -4 4 1 2306.34 2372.47 27.77 o -3 4 1 829.44 921.58 10.21 o -2 4 1 5654.42 5908.51 60.73 o -1 4 1 484.04 548.61 7.21 o 0 4 1 58.87 64.22 1.63 o 1 4 1 535.55 603.40 7.02 o 2 4 1 5644.10 5807.39 56.19 o 3 4 1 793.76 895.47 12.57 o 4 4 1 2209.97 2289.90 28.26 o 5 4 1 4068.51 4084.80 47.78 o 6 4 1 177.75 173.66 4.21 o 7 4 1 5363.28 5224.42 68.08 o 8 4 1 903.32 864.46 17.77 o 9 4 1 308.70 293.17 9.44 o 10 4 1 469.41 441.09 10.46 o 11 4 1 350.23 366.82 11.92 o 12 4 1 371.19 394.67 13.37 o 13 4 1 1019.33 1015.61 42.90 o 14 4 1 251.89 234.57 13.37 o -14 5 1 19.90 29.53 6.13 o -13 5 1 90.01 97.50 11.70 o -12 5 1 19.20 27.96 12.26 o -11 5 1 664.80 609.83 25.80 o -10 5 1 956.09 955.94 22.39 o -9 5 1 849.80 810.68 14.73 o -8 5 1 898.48 952.85 15.96 o -7 5 1 1479.29 1417.18 20.64 o -6 5 1 1084.20 1046.61 15.70 o -5 5 1 3312.90 3195.85 38.70 o -4 5 1 1182.73 1126.12 14.55 o -3 5 1 2897.25 2929.10 35.27 o -2 5 1 56.96 85.37 4.73 o -1 5 1 3535.11 3985.73 44.60 o 0 5 1 127.02 113.44 2.54 o 1 5 1 3515.53 3900.40 40.94 o 2 5 1 29.40 57.90 2.27 o 3 5 1 2976.40 3031.02 36.38 o 4 5 1 1319.53 1242.51 15.63 o 5 5 1 3377.99 3238.75 40.69 o 6 5 1 1110.32 1066.81 15.17 o 7 5 1 1413.30 1340.66 22.20 o 8 5 1 841.19 879.37 17.67 o 9 5 1 885.26 891.55 20.33 o 10 5 1 969.11 954.42 24.21 o 11 5 1 677.12 669.20 15.63 o 12 5 1 26.80 26.65 3.40 o 13 5 1 90.32 87.48 10.59 o 14 5 1 16.38 18.94 5.01 o -14 6 1 230.39 195.01 12.26 o -13 6 1 4.36 7.24 5.57 o -12 6 1 525.51 543.97 22.59 o -11 6 1 325.83 314.18 18.20 o -10 6 1 246.90 252.28 17.03 o -9 6 1 1087.01 1069.72 24.14 o -8 6 1 726.92 729.82 14.95 o -7 6 1 67.50 87.99 4.23 o -6 6 1 1060.75 1069.02 18.95 o -5 6 1 2505.94 2453.25 35.03 o -4 6 1 808.19 770.19 10.41 o -3 6 1 5132.04 5167.62 55.90 o -2 6 1 4954.05 4991.50 54.35 o -1 6 1 940.67 970.26 11.62 o 0 6 1 6747.96 7091.46 75.50 o 1 6 1 827.58 856.00 12.16 o 2 6 1 5117.72 5099.66 56.83 o 3 6 1 5481.59 5493.08 61.90 o 4 6 1 762.16 725.30 10.15 o 5 6 1 2553.85 2482.35 28.45 o 6 6 1 1012.67 1010.51 16.44 o 7 6 1 69.15 81.71 4.65 o 8 6 1 778.36 790.54 13.98 o 9 6 1 1070.31 1047.81 23.58 o 10 6 1 203.77 214.82 10.75 o 11 6 1 345.77 347.59 10.32 o 12 6 1 502.08 525.37 27.30 o 13 6 1 6.15 7.80 5.01 o 14 6 1 245.70 248.50 12.81 o -13 7 1 204.33 225.65 15.04 o -12 7 1 574.84 626.76 33.43 o -11 7 1 36.78 38.69 8.52 o -10 7 1 260.67 270.22 11.39 o -9 7 1 174.38 187.29 7.64 o -8 7 1 720.62 686.03 13.38 o -7 7 1 3328.80 3198.58 42.08 o -6 7 1 2634.85 2526.07 33.81 o -5 7 1 1999.55 1921.51 26.91 o -4 7 1 1541.78 1494.10 19.64 o -3 7 1 4106.87 4173.03 48.75 o -2 7 1 5500.15 5265.73 60.82 o -1 7 1 4140.67 3968.93 37.58 o 0 7 1 14514.24 13857.65 124.16 o 1 7 1 4161.37 3966.64 39.13 o 2 7 1 5606.21 5409.58 57.47 o 3 7 1 4294.81 4381.86 46.46 o 4 7 1 1477.21 1449.45 18.30 o 5 7 1 2003.47 1982.45 25.55 o 6 7 1 2606.84 2586.74 36.37 o 7 7 1 3392.24 3321.29 46.67 o 8 7 1 798.50 763.33 14.14 o 9 7 1 159.88 179.15 9.09 o 10 7 1 257.82 269.45 11.67 o 11 7 1 25.69 37.08 3.51 o 12 7 1 593.56 656.29 32.87 o 13 7 1 219.98 193.89 13.37 o -12 8 1 264.34 278.53 19.50 o -11 8 1 136.10 148.18 11.74 o -10 8 1 202.24 207.62 10.33 o -9 8 1 1107.44 1100.28 23.60 o -8 8 1 213.27 201.34 7.34 o -7 8 1 675.59 662.38 11.73 o -6 8 1 8.61 15.12 2.34 o -5 8 1 213.58 217.60 6.04 o -4 8 1 5367.99 5181.70 62.83 o -3 8 1 925.33 940.75 14.46 o -2 8 1 8627.51 8332.67 95.10 o -1 8 1 2740.63 2610.25 27.24 o 0 8 1 631.99 708.22 9.18 o 1 8 1 2652.40 2506.90 25.26 o 2 8 1 8644.42 8418.25 90.49 o 3 8 1 962.30 1001.28 13.87 o 4 8 1 5305.39 5153.50 54.75 o 5 8 1 200.70 209.84 5.16 o 6 8 1 10.37 19.12 2.68 o 7 8 1 763.32 752.48 13.32 o 8 8 1 229.09 211.05 7.19 o 9 8 1 1090.26 1084.34 27.18 o 10 8 1 200.82 205.35 15.26 o 11 8 1 174.42 178.73 9.94 o 12 8 1 260.65 288.84 13.16 o -12 9 1 18.94 15.60 5.57 o -11 9 1 456.05 478.55 25.63 o -10 9 1 30.09 46.83 4.65 o -9 9 1 420.28 435.78 12.69 o -8 9 1 346.37 314.79 8.95 o -7 9 1 151.67 151.15 5.38 o -6 9 1 1619.17 1571.72 20.42 o -5 9 1 301.12 341.04 7.19 o -4 9 1 1778.83 1713.02 22.50 o -3 9 1 331.09 349.67 7.93 o -2 9 1 742.37 716.12 12.18 o -1 9 1 137.21 150.52 4.30 o 0 9 1 3440.33 3346.57 34.77 o 1 9 1 172.15 179.36 4.63 o 2 9 1 682.01 657.58 11.94 o 3 9 1 336.86 361.66 7.30 o 4 9 1 1836.70 1798.21 20.87 o 5 9 1 342.09 382.92 6.71 o 6 9 1 1622.38 1582.26 20.86 o 7 9 1 140.85 140.11 4.99 o 8 9 1 337.71 296.95 7.58 o 9 9 1 436.00 459.30 12.50 o 10 9 1 34.14 42.32 5.45 o 11 9 1 513.14 497.96 40.12 o 12 9 1 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